We discuss the efficiency of a recently proposed method for the calculation of energy levels in condensed and finite systems with density functional theory and many-body perturbation theory at the GW level. We present applications of this technique to the calculation of electronic properties of systems with thousands of electrons, including semiconductor nanoparticles, solid/liquid interfaces and defective materials. In addition we discuss the parallel performance and scalability on high performance architectures of a newly developed code [1], implementing the method.\\[4pt] [1] M. Govoni and G. Galli, Large scale GW calculations, submitted.
*This work was supported by ARL, grant number W911NF-12-2-0023.
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Authors
Marco Govoni
University of Chicago, Institute for Molecular Engineering
Institute for Molecular Engineering, The University of Chicago; Materials Science Division, Argonne National Laboratory
Institute for Molecular Engineering, The University of Chicago
The Institute for Molecular Engineering, The University of Chicago
Giulia Galli
The University of Chicago
Institute for Molecular Engineering, the University of Chicago
University of Chicago, Institute for Molecular Engineering
Institute for Molecular Engineering, University of Chicago
Univ of Chicago
Institute for Molecular Engineering, The University of Chicago; Materials Science Division, Argonne National Laboratory
University of Chicago
Institute for Molecular Engineering, University of Chicago, USA
The Institute for Molecular Engineering, The University of Chicago
